(3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C24H31N3O3S — CID 125027443

IUPAC(3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccc([N+](=O)[O-])s3)CC[C@@H]12
InChIInChI=1S/C24H31N3O3S/c1-23-11-9-16(28)13-15(23)3-5-18-19-6-7-21(24(19,2)12-10-20(18)23)26-25-14-17-4-8-22(31-17)27(29)30/h3-4,8,14,16,18-20,28H,5-7,9-13H2,1-2H3/b25-14-,26-21-/t16-,18-,19+,20-,23+,24+/m1/s1
InChIKeyBKFIBDWKIPCPQA-FCKDWQCFSA-N
MW441.60 g/mol
LogP5.75
Rot. Bonds3

About (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 125027443) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID125027443
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name(3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccc([N+](=O)[O-])s3)CC[C@@H]12
InChIInChI=1S/C24H31N3O3S/c1-23-11-9-16(28)13-15(23)3-5-18-19-6-7-21(24(19,2)12-10-20(18)23)26-25-14-17-4-8-22(31-17)27(29)30/h3-4,8,14,16,18-20,28H,5-7,9-13H2,1-2H3/b25-14-,26-21-/t16-,18-,19+,20-,23+,24+/m1/s1
InChIKeyBKFIBDWKIPCPQA-FCKDWQCFSA-N
XLogP5.75
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
(3S,8R,9S,10R,13S,14S,17E)-10,13-dimethyl-17-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 177412988
(3S,8S,9R,10R,13S,14R,17Z)-10,13-dimethyl-17-[(Z)-[2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 124769197
(17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 13085471
(3S,10R,13S,17E)-10,13-dimethyl-17-(methylhydrazinylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71289828
(3R,8R,9S,10R,13S,14R,17Z)-17-[(Z)-[(3R,8S,9R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 125113330
(3S,8S,9R,10R,13R,14S)-17-[3-(furan-2-yl)prop-2-enylidenehydrazinylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 11876007
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
N-[[(10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 171157239
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(4-propan-2-ylphenyl)imino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 122190079

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 125027443) is (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)/C(=N\N=C/c3ccc([N+](=O)[O-])s3)CC[C@@H]12.
What is the InChIKey of (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is BKFIBDWKIPCPQA-FCKDWQCFSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-23-11-9-16(28)13-15(23)3-5-18-19-6-7-21(24(19,2)12-10-20(18)23)26-25-14-17-4-8-22(31-17)27(29)30/h3-4,8,14,16,18-20,28H,5-7,9-13H2,1-2H3/b25-14-,26-21-/t16-,18-,19+,20-,23+,24+/m1/s1.
What are the key properties of (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 441.60 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9R,10R,13S,14S,17Z)-10,13-dimethyl-17-[(Z)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 125027443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).